LAMMPS (18 Feb 2013)
# 3d Lennard-Jones melt

newton          off
package 	gpu force/neigh 0 1 1 threads_per_atom 8

variable	x index 2
variable	y index 2
variable	z index 2

variable	xx equal 20*$x
variable	xx equal 20*2
variable	yy equal 20*$y
variable	yy equal 20*2
variable	zz equal 20*$z
variable	zz equal 20*2

units		lj
atom_style	atomic

lattice		fcc 0.8442
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
region		box block 0 ${xx} 0 ${yy} 0 ${zz}
region		box block 0 40 0 ${yy} 0 ${zz}
region		box block 0 40 0 40 0 ${zz}
region		box block 0 40 0 40 0 40
create_box	1 box
Created orthogonal box = (0 0 0) to (67.1838 67.1838 67.1838)
  1 by 1 by 1 MPI processor grid
create_atoms	1 box
Created 256000 atoms
mass		1 1.0

velocity	all create 1.44 87287 loop geom

pair_style	lj/cut/gpu 5.0
pair_coeff	1 1 1.0 1.0 5.0

neighbor	0.3 bin
neigh_modify	delay 0 every 20 check no

fix		1 all nve

thermo 		100
run		1000
Memory usage per processor = 58.5717 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0         1.44   -7.1616924            0   -5.0017009   -5.6743468 
     100    0.7599844   -6.1430228            0   -5.0030506  -0.43702259 
     200   0.75772866   -6.1397323            0   -5.0031437  -0.40563906 
     300   0.75029981   -6.1286575            0   -5.0032122  -0.33104595 
     400   0.73999172   -6.1132482            0    -5.003265  -0.24002804 
     500   0.73224839    -6.101694            0   -5.0033257  -0.16523398 
     600   0.72448053   -6.0900827            0   -5.0033661 -0.099467461 
     700   0.71878931   -6.0815935            0   -5.0034138 -0.044377743 
     800   0.71440115   -6.0750377            0   -5.0034401 -0.008074032 
     900   0.70942787   -6.0675896            0   -5.0034519  0.032869143 
    1000   0.70453362   -6.0602662            0   -5.0034699  0.069294492 
Loop time of 43.6376 on 1 procs for 1000 steps with 256000 atoms

Pair  time (%) = 35.9388 (82.3573)
Neigh time (%) = 7.1764e-05 (0.000164454)
Comm  time (%) = 1.41024 (3.23171)
Outpt time (%) = 0.0104296 (0.0239005)
Other time (%) = 6.27813 (14.387)

Nlocal:    256000 ave 256000 max 256000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    141796 ave 141796 max 141796 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 50
Dangerous builds = 0
